PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-ethyl-benzamide (C25H23BrClN5O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCC)Cl

InChI

InChI=1S/C25H23BrClN5O2S/c1-3-15-10-12-21(18-8-6-5-7-17(15)18)32-24(26)30-31-25(32)35-14-22(33)29-20-11-9-16(13-19(20)27)23(34)28-4-2/h5-13H,3-4,14H2,1-2H3,(H,28,34)(H,29,33)

InChIKey

UYJQLYRXBOOEFI-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-ethylbenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	572.05171	214.7
[M+Na]+	594.03365	226.4
[M-H]-	570.03715	224.6
[M+NH4]+	589.07825	223.1
[M+K]+	610.00759	210.9
[M+H-H2O]+	554.04169	211.5
[M+HCOO]-	616.04263	224.2
[M+CH3COO]-	630.05828	224.3
[M+Na-2H]-	592.01910	215.8
[M]+	571.04388	241.0
[M]-	571.04498	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.05171

214.7

[M+Na]+

594.03365

226.4

[M-H]-

570.03715

224.6

[M+NH4]+

589.07825

223.1

[M+K]+

610.00759

210.9

[M+H-H2O]+

554.04169

211.5

[M+HCOO]-

616.04263

224.2

[M+CH3COO]-

630.05828

224.3

[M+Na-2H]-

592.01910

215.8

[M]+

571.04388

241.0

[M]-

571.04498

241.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-ethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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